CID 489118

Chembl53726

Structural Information

Molecular Formula
C23H28N2O4
SMILES
CCOC(=O)C1=C(C2=C(O1)C=CC=C2OCCCNCC3=CN=CC=C3)C(C)C
InChI
InChI=1S/C23H28N2O4/c1-4-27-23(26)22-20(16(2)3)21-18(9-5-10-19(21)29-22)28-13-7-12-25-15-17-8-6-11-24-14-17/h5-6,8-11,14,16,25H,4,7,12-13,15H2,1-3H3
InChIKey
ALTJVRJYLMTZGU-UHFFFAOYSA-N
Compound name
ethyl 3-propan-2-yl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

396.2049 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 198.9
[M+Na]+ 419.19412 204.8
[M-H]- 395.19762 205.7
[M+NH4]+ 414.23872 209.7
[M+K]+ 435.16806 202.0
[M+H-H2O]+ 379.20216 189.3
[M+HCOO]- 441.20310 219.7
[M+CH3COO]- 455.21875 225.6
[M+Na-2H]- 417.17957 200.1
[M]+ 396.20435 207.1
[M]- 396.20545 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe